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MMsINC code: MMs00915662

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)N1CCCCCC1)C

InChI:

InChI=1/C18H22N2O3/c1-19-15-9-5-4-8-13(15)14(17(19)18(22)23)12-16(21)20-10-6-2-3-7-11-20/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4705 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -2.74864	SlogP: 3.18077	Reactive groups: 0

Topological Properties
Globularity: 0.103529	Sterimol/B1: 3.77539	Sterimol/B2: 4.31564	Sterimol/B3: 4.51996
Sterimol/B4: 7.08123	Sterimol/L: 13.7184

Surface and Volume Properties
Accessible surface: 542.83	Positive charged surface: 383.82	Negative charged surface: 155.386	Volume: 308.25
Hydrophobic surface: 445.742	Hydrophilic surface: 97.088

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00915663
CHEMDIV-ZINC03660282